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Collapse of Polyelectrolyte Macromolecules by Counterion Condensation and Ion Pair Formation: A Molecular Dynamics Simulation Study
Abstract
The conformational properties of single polyelectrolyte chains of various lengths in the presence of counterions are investigated by molecular dynamics simulations. For Coulomb interaction strengths below the critical value for Manning condensation, the molecular chain exhibits an increase of the radius of gyration and of the end-to-end distance with increasing interaction strength. Above this critical value, counterions condense on the chain and ion pairs are formed. The ion pairs possess a net attraction such that beyond a certain interaction strength the chain with the condensed ions collapses into a dense coil. The scaling behavior of the radius of gyration and the end-to-end distance with changes in the number of bonds is discussed for various Coulomb interaction strengths.
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Citations
Cited by
Theory of polyelectrolytes in solutions and at surfaces
DOBRYNIN, A., & RUBINSTEIN, M. (2005) · Progress in Polymer Science · doi:10.1016/j.progpolymsci.2005.07.006 · Cited by 1,539
Marcus, Y., & Hefter, G. (2006) · Chemical Reviews · doi:10.1021/cr040087x · Cited by 1,134
50th Anniversary Perspective: A Perspective on Polyelectrolyte Solutions
Muthukumar, M. (2017) · Macromolecules · doi:10.1021/acs.macromol.7b01929 · Cited by 502
Theory of counter-ion condensation on flexible polyelectrolytes: Adsorption mechanism
Muthukumar, M. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1701839 · Cited by 391
Rod-like colloids and polymers in shear flow: A multi-particle-collision dynamics study
Winkler, R. G., Mussawisade, K., Ripoll, M., & Gompper, G. (2004) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/16/38/012 · Cited by 81
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Metadata
- Authors
- Winkler, R. G., Gold, M., & Reineker, P.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1998-04-27
- Volume
- 80
- Issue
- 17
- Pages
- 3731-3734
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2070129991
- Cited by
- 247
- References
- 0
- FWCI
- 3.90
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Collapse of Polyelectrolyte Macromolecules by Counterion Condensation and Ion Pair Formation: A Molecular Dynamics Simulation Study. https://app.cochat.ai/papers/10.1103/physrevlett.80.3731
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- Winkler, R. G., Gold, M., & Reineker, P. (1998). Collapse of Polyelectrolyte Macromolecules by Counterion Condensation and Ion Pair Formation: A Molecular Dynamics Simulation Study. Physical Review Letters. https://doi.org/10.1103/physrevlett.80.3731
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